4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C20H28N2O4S — CID 139012941

IUPAC4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCC(C)(C)S(=O)(=O)CC3)CC2=O)cc1
InChIInChI=1S/C20H28N2O4S/c1-15-4-6-16(7-5-15)13-22-14-17(12-18(22)23)19(24)21-9-8-20(2,3)27(25,26)11-10-21/h4-7,17H,8-14H2,1-3H3
InChIKeyBSSFYCSPQTVYDJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.77
Rot. Bonds3

About 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 139012941) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID139012941
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCC(C)(C)S(=O)(=O)CC3)CC2=O)cc1
InChIInChI=1S/C20H28N2O4S/c1-15-4-6-16(7-5-15)13-22-14-17(12-18(22)23)19(24)21-9-8-20(2,3)27(25,26)11-10-21/h4-7,17H,8-14H2,1-3H3
InChIKeyBSSFYCSPQTVYDJ-UHFFFAOYSA-N
XLogP1.77
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 120816164
(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 97352310
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 120816163
4-(3-aminopiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 119379101
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 119645946
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 120658754
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-2-one
CID 42656101

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 139012941) is 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC(C(=O)N3CCC(C)(C)S(=O)(=O)CC3)CC2=O)cc1.
What is the InChIKey of 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is BSSFYCSPQTVYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15-4-6-16(7-5-15)13-22-14-17(12-18(22)23)19(24)21-9-8-20(2,3)27(25,26)11-10-21/h4-7,17H,8-14H2,1-3H3.
What are the key properties of 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 392.52 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 139012941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).